Optoelectronic and thermoelectric properties of A3AsN (A = Mg, Ca, Sr and Ba) in cubic and orthorhombic phase.
2021
Optoelectronic and thermoelectric properties of A3AsN (A ¼ Mg, Ca, Sr and Ba) compounds in
cubic and orthorhombic crystallographic phases are investigated using FP-LAPW method
along with GGA and GGA-mBJ potentials based on DFT. Electronic properties shows that all
the compounds both in cubic and orthorhombic crystallographic phases are direct band gap
semiconductor at central symmetry. The calculated band gap for the cubic and orthorhombic
phases ranging from2.43 to 0.084eV through GGA and GGA-mBJ. The calculated band gap not
only decreases with cation replacement but also diereses going from cubic to orthorhombic
phase. The result revel that all the compounds are optically active in visible and infrared
region of electromagnetic spectrum. Due to the narrow band gap semiconducting nature of
these compounds their thermoelectric parameters are also calculated which shows that
these compounds are efficient to use as the active thermoelectric materials.
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